Mol:FL3FALGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -3.3931   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9420   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4909   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4909    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9420    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0399   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5888   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5888    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0399    0.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0399   -1.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1379    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6782    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2185    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2185    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6782    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1379    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.2412    0.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.5199    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1322   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8777    0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6277   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0154    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2699    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7999    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5768    0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5748    0.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1398   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8543   -0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 21  1  1  0  0  0  0 
 17 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 25 26  1  1  0  0  0 
 27 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 20  1  0  0  0  0 
 26 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 CH2OH 
M  SBV   1 35   -5.3063    3.2322 
S  SKP  8 
ID	FL3FALGS0003 
KNApSAcK_ID	C00004473 
NAME	Isoetin 5'-glucoside 
CAS_RN	118169-24-7 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(c1O)(OC(O4)C(O)C(O)C(O)C4CO)cc(C(=C2)Oc(c3)c(c(cc(O)3)O)C(=O)2)c(c1)O 
M  END